Commits · e56a01f59cc428d4d93f310bbddb69ed11b844b1 · Scientific Software / MDANSE

01 Aug, 2018 2 commits
- Revert "Rolling back modifications that broke functional tests" · e56a01f5
  Remi Perenon authored Aug 01, 2018
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This reverts commit 68bcdf58.
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  e56a01f5
- Rolling back modifications that broke functional tests · 68bcdf58
  Remi Perenon authored Aug 01, 2018
  
  68bcdf58
30 Jul, 2018 2 commits
- Correct Q vectors in CurrentCorrelationFunction and avoid unnecessary conversion in DCSF (issue 24) · d7a22b4a
  Gonzalez, Miguel authored Jul 06, 2018
  
  d7a22b4a
- Fix problem with normalization and change from time to duration in analysis... · e1965474
  Miguel Angel Gonzalez authored Oct 16, 2017
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Fix problem with normalization and change from time to duration in analysis computing correlations between different frames
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  e1965474
27 Jul, 2018 1 commit
- The time step is now part of the settings for DCD based converters · 945f40eb
  eric pellegrini authored Jul 27, 2018
  
  945f40eb
24 Jul, 2018 2 commits
- Removed print · fdb9294c
  eric pellegrini authored Jul 24, 2018
  
  fdb9294c
- Sphinx is now a command apart from build · 92cb4738
  eric pellegrini authored Jul 04, 2018
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Removed some sphinx warnings
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  92cb4738
03 Jul, 2018 1 commit
- Implemented the Gromacs trajectory converter · 762f63c2
  eric pellegrini authored Jul 02, 2018
  
  762f63c2
04 Jun, 2018 1 commit
- Replacing all output_file occurences by output_files · b83428de
  Remi Perenon authored Jun 04, 2018
  
  b83428de
19 Mar, 2018 1 commit
- Modification of source file to compel with new scientific and MMTK ILL version · 90e99a2b
  Remi Perenon authored Feb 27, 2018
  
  90e99a2b
15 Mar, 2018 1 commit

Modification of test files, adding of reference data files, modification of... · f99a3a48

Remi Perenon authored Mar 15, 2018

Modification of test files, adding of reference data files, modification of GMFT-minor changes-, RBT-suppress multiprocessor mode- and graph-ensure repeatability-

f99a3a48

03 May, 2017 1 commit
- removed recursive parsing of XTD file · e0865e2f
  eric pellegrini authored May 03, 2017
  
  e0865e2f
29 Nov, 2016 2 commits
- bug fix in coordination number analysis: some pairs were never taken into account · 9f292118
  eric pellegrini authored Nov 29, 2016
  
  9f292118
- bug fix when transmutating atoms from an atom selection different to 'all' · 8320fc41
  eric pellegrini authored Nov 29, 2016
  
  8320fc41
28 Nov, 2016 1 commit
- improved LAMMPS converter: the parsing of the config file is more tolerance in... · 15b68c2c
  eric pellegrini authored Nov 28, 2016
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improved LAMMPS converter: the parsing of the config file is more tolerance in term of required keyword format
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  15b68c2c
22 Nov, 2016 4 commits
- the DL_POLY converter is now compliant with DL_POLY 4 · 3ab6b0a5
  eric pellegrini authored Nov 22, 2016
  
  3ab6b0a5
- added the mass tolerance to LAMMP converter · dc392253
  eric pellegrini authored Nov 22, 2016
  
  dc392253
- raise an error when none or more than atom matches the mass stored in the LAMMPS config file · 2e716547
  eric pellegrini authored Nov 22, 2016
  
  2e716547
- modified the label for r value · e5f2828c
  eric pellegrini authored Nov 22, 2016
  
  e5f2828c
18 Nov, 2016 6 commits
- bug fix relative to REGISTRY update · a5c45b73
  eric pellegrini authored Nov 18, 2016
  
  a5c45b73
- the job short name appears now explicitely in the saved job files · 1b436c73
  eric pellegrini authored Nov 18, 2016
  
  1b436c73
- small refactoring of MDANSE __init__ · c7ce7c19
  eric pellegrini authored Nov 18, 2016
  
  c7ce7c19
- removed the explicit imports of the framework classes · f657f5e1
  eric pellegrini authored Nov 18, 2016
  
  f657f5e1
- bug fix in rmsd job: the PBC were not applied to the calculation · 65b8edfb
  eric pellegrini authored Nov 18, 2016
  
  65b8edfb
- bug fix in AtomSelectionCinfigurator::get_indexes · 233d9e4c
  eric pellegrini authored Nov 18, 2016
  
  233d9e4c
08 Nov, 2016 2 commits
- removed white spaces · 35217b7d
  eric pellegrini authored Nov 08, 2016
  
  35217b7d
- updated the job template writing · 226d504b
  eric pellegrini authored Nov 08, 2016
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small refactoring of the save job template command line option
removed unused imports
removed white spaces
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  226d504b
14 Oct, 2016 1 commit
- Refactored pubsub module with absolute import · 9e6d4dda
  eric pellegrini authored Oct 14, 2016
  
  9e6d4dda
13 Oct, 2016 2 commits
- Bug fix with trajectory argument of ISelector derived classes · fb11d09a
  eric pellegrini authored Oct 13, 2016
  
  fb11d09a
- Relocated the DataController and updated the dependencies · 5428380b
  eric pellegrini authored Oct 13, 2016
  
  5428380b
25 Aug, 2016 1 commit
- Bug fix in PartialChargePlugin.py · feb31cef
  eric pellegrini authored Aug 25, 2016
  
  feb31cef
22 Aug, 2016 5 commits
- Updated the Frmework.__init__ with the new path set for MDANSE macros directory · 8e054326
  eric pellegrini authored Aug 22, 2016
  
  8e054326
- Updated the IJob class with the new path set for MDANSE macros directory · 4c5cdafb
  eric pellegrini authored Aug 22, 2016
  
  4c5cdafb
- Modifed the AtomSelection plugin with the changes made in Selector class hierarchy · 7fe2ef67
  eric pellegrini authored Aug 22, 2016
  
  7fe2ef67
- Modifed the Configurators related to changes made in Selector class hierarchy · 6f497831
  eric pellegrini authored Aug 22, 2016
  
  6f497831
- Modified the Selector class hierarchy with a MMTK.Trajectory instead of a... · e1365592
  eric pellegrini authored Aug 22, 2016
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Modified the Selector class hierarchy with a MMTK.Trajectory instead of a MMTK.Universe when initializing the class
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  e1365592
08 Jun, 2016 1 commit
- Added a dialog for setting a new MMTK entry from the database · 6f9fe9e5
  eric pellegrini authored Jun 08, 2016
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The MDANSE database is now append instead of prended to the MMTK
database search path
Removed unused method
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  6f9fe9e5
30 May, 2016 1 commit
- Bug fix in density profile with total density profile · 9e11a155
  eric pellegrini authored May 30, 2016
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Bug fix in Partial charges plugin
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  9e11a155
16 Feb, 2016 1 commit
- remove functional tests · 7dc9a136
  eric pellegrini authored Feb 16, 2016
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bug fix with rbt analysis
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  7dc9a136
05 Feb, 2016 1 commit

Added docstring to JobController class · a005e633

eric pellegrini authored Feb 05, 2016

Added more self-explanatory variable names
The job controller panel keep on now displaying the finished jobs

a005e633